2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol

C15H34O4 — CID 161043370

IUPAC2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol
SMILESCCCCC(CC)(CO)CO.CCCCC(O)CO
InChIInChI=1S/C9H20O2.C6H14O2/c1-3-5-6-9(4-2,7-10)8-11;1-2-3-4-6(8)5-7/h10-11H,3-8H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyUBEAZPFIYWIXTM-UHFFFAOYSA-N
MW278.43 g/mol
LogP2.09
Rot. Bonds10

About 2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol

2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol (PubChem CID 161043370) has the molecular formula C15H34O4 and a molecular weight of 278.43 g/mol. Its IUPAC name is 2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol.

Molecular Properties

Compound Name2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol
PubChem CID161043370
Molecular FormulaC15H34O4
Molecular Weight278.43 g/mol
Exact Mass278.25
IUPAC Name2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol
SMILESCCCCC(CC)(CO)CO.CCCCC(O)CO
InChIInChI=1S/C9H20O2.C6H14O2/c1-3-5-6-9(4-2,7-10)8-11;1-2-3-4-6(8)5-7/h10-11H,3-8H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyUBEAZPFIYWIXTM-UHFFFAOYSA-N
XLogP2.09
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-2-ethylpropane-1,3-diol
CID 87084275
2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
CID 157049942
2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol
CID 88623677
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
hexane-1,2-diol;hexane-1,2,6-triol
CID 22728671
2-[(dimethylamino)methyl]-2-ethylhexan-1-ol
CID 18990769
2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
CID 18718422
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol?
The IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol (CID 161043370) is 2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol.
What is the SMILES notation for 2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol?
The canonical SMILES for 2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol is CCCCC(CC)(CO)CO.CCCCC(O)CO.
What is the InChIKey of 2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol?
The InChIKey is UBEAZPFIYWIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.C6H14O2/c1-3-5-6-9(4-2,7-10)8-11;1-2-3-4-6(8)5-7/h10-11H,3-8H2,1-2H3;6-8H,2-5H2,1H3.
What are the key properties of 2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol?
2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol has a molecular weight of 278.43 g/mol, XLogP of 2.09, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol is sourced from PubChem (CID 161043370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).